Navigation

HEAS Data Platform · Materials Science Database

Tb8C4O3

Alexandria ALEX

Alex-ID: agm005698587 · Space group: C2/m (#12)

Basic Information

Formula
Tb8C4O3
Alex-ID
agm005698587
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.22
ų
Cell a
7.1201
Å
Cell b
7.1086
Å
Cell c
7.1086
Å
α angle
90.33
°
β angle
119.93
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8C4O3
Tb
8.00 · 53.3%
C
4.00 · 26.7%
O
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-1.5235
eV/atom
Corrected total energy
-111.6812
eV
Raw total energy
-109.5743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
5.3140
Total magnetisation
0.3616
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Tb2CO Tb4C2O

Computed at

2023-06-29 17:54:40.198162

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005698587).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005698587
data_agm005698587
_cell_length_a     7.12014
_cell_length_b     7.10858
_cell_length_c     7.10858
_cell_angle_alpha  90.32907
_cell_angle_beta   119.92906
_cell_angle_gamma  119.92906
_cell_volume       254.22247
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.48173 0.23600 0.23600 1.00000
  Tb2 Tb 0.00000 0.75651 0.24349 1.00000
  Tb3 Tb 0.00029 0.24676 0.24676 1.00000
  Tb4 Tb 0.50000 0.75301 0.24699 1.00000
  Tb5 Tb 0.50000 0.24699 0.75301 1.00000
  Tb6 Tb 0.99971 0.75324 0.75324 1.00000
  Tb7 Tb 1.00000 0.24349 0.75651 1.00000
  Tb8 Tb 0.51827 0.76400 0.76400 1.00000
  C1 C 0.50000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.50000 0.00000 1.00000
  C3 C 0.00000 0.00000 0.00000 1.00000
  C4 C 0.00000 0.00000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.50000 1.00000
  O3 O 0.50000 0.50000 0.50000 1.00000
Get direct link